[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate

C14H23NO4S — CID 71752327

IUPAC[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate
SMILESCC[C@@H](c1cccc(OS(=O)(=O)O)c1)[C@@H](C)CN(C)C
InChIInChI=1S/C14H23NO4S/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(9-12)19-20(16,17)18/h6-9,11,14H,5,10H2,1-4H3,(H,16,17,18)/t11-,14+/m0/s1
InChIKeyHPEFZESOUVTBSA-SMDDNHRTSA-N
MW301.41 g/mol
LogP2.56
Rot. Bonds7

About [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate

[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate (PubChem CID 71752327) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate
PubChem CID71752327
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate
SMILESCC[C@@H](c1cccc(OS(=O)(=O)O)c1)[C@@H](C)CN(C)C
InChIInChI=1S/C14H23NO4S/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(9-12)19-20(16,17)18/h6-9,11,14H,5,10H2,1-4H3,(H,16,17,18)/t11-,14+/m0/s1
InChIKeyHPEFZESOUVTBSA-SMDDNHRTSA-N
XLogP2.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate?
The IUPAC name of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate (CID 71752327) is [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate.
What is the SMILES notation for [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate?
The canonical SMILES for [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate is CC[C@@H](c1cccc(OS(=O)(=O)O)c1)[C@@H](C)CN(C)C.
What is the InChIKey of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate?
The InChIKey is HPEFZESOUVTBSA-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(9-12)19-20(16,17)18/h6-9,11,14H,5,10H2,1-4H3,(H,16,17,18)/t11-,14+/m0/s1.
What are the key properties of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate?
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate has a molecular weight of 301.41 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate is sourced from PubChem (CID 71752327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).